phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C22H18BrN3O4 — CID 19160896

IUPACphenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccccc2)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2
InChIInChI=1S/C22H18BrN3O4/c1-13-19-17(25-26-21(27)14-10-15(23)12-24-11-14)8-5-9-18(19)30-20(13)22(28)29-16-6-3-2-4-7-16/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,26,27)/b25-17+
InChIKeyIVXPYFUMRGQNDN-KOEQRZSOSA-N
MW468.31 g/mol
LogP4.44
Rot. Bonds4

About phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19160896) has the molecular formula C22H18BrN3O4 and a molecular weight of 468.31 g/mol. Its IUPAC name is phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namephenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19160896
Molecular FormulaC22H18BrN3O4
Molecular Weight468.31 g/mol
Exact Mass467.05
IUPAC Namephenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccccc2)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2
InChIInChI=1S/C22H18BrN3O4/c1-13-19-17(25-26-21(27)14-10-15(23)12-24-11-14)8-5-9-18(19)30-20(13)22(28)29-16-6-3-2-4-7-16/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,26,27)/b25-17+
InChIKeyIVXPYFUMRGQNDN-KOEQRZSOSA-N
XLogP4.44
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160840
(4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158567
5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160853
(3,5-dimethylphenyl) (4E)-4-(benzoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155077
5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160765
5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160845
5-bromo-N-[(E)-[2-[(4-butoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160831
phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157202
[4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158516
(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155524
methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
CID 19160759
(4-chloro-3-methylphenyl) (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156044

Frequently Asked Questions

What is the IUPAC name of phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19160896) is phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccccc2)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2.
What is the InChIKey of phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is IVXPYFUMRGQNDN-KOEQRZSOSA-N. The full InChI is InChI=1S/C22H18BrN3O4/c1-13-19-17(25-26-21(27)14-10-15(23)12-24-11-14)8-5-9-18(19)30-20(13)22(28)29-16-6-3-2-4-7-16/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,26,27)/b25-17+.
What are the key properties of phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 468.31 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19160896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).